data_7387 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PIPdim 18 ; _BMRB_accession_number 7387 _BMRB_flat_file_name bmr7387.str _Entry_type new _Submission_date 2007-04-20 _Accession_date 2007-06-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thwin M. M. . 2 Satyanarayanajois D. S. . 3 Nagarajarao L. M. . 4 Sato K. . . 5 Gopalakrishnakone P. P. . 6 Arjunan P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-12 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_title 'Novel peptide inhibitors of human secretory phospholipase A2 with anti-inflammatory activity: solution structure and molecular modeling' _Citation_status published _Citation_type journal _PubMed_ID 17973469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thwin M. M. . 2 Satyanarayanajois D. S. . 3 Nagarajarao L. M. . 4 Sato K. . . 5 Arjunan P. . . 6 Ramapatna S. L. . 7 Kumna P. V. . 8 Gopalakrishnakone P. P. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 50 _Journal_issue 24 _Journal_CSD 0353 _Page_first 5938 _Page_last 5950 _Year 2007 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PIP_18 loop_ _Mol_system_component_name _Mol_label PIP_18 $PIP_18 stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_PIP_18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PIP_18 _Mol_thiol_state 'not present' _Mol_residue_sequence VDIHVWDGVVDIHVWDGV loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ILE 4 HIS 5 VAL 6 TRP 7 ASP 8 GLY 9 VAL 10 VAL 11 ASP 12 ILE 13 HIS 14 VAL 15 TRP 16 ASP 17 GLY 18 VAL stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PIP_18 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PIP_18 'recombinant technology' . . . . ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details DMSO loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PIP_18 2.8 mM 'natural abundance' 'Dimethyl sulfoxide' 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. ET AL.' . . stop_ loop_ _Task refinement stop_ save_ save_CYANA2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. ET AL.' . . stop_ loop_ _Task 'structure solution' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' . . . pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct ? ? ? 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '2D NOESY' DQF-COSY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PIP_18 loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 VAL HA H 3.590 0.020 1 2 1 1 VAL HB H 2.068 0.020 1 3 1 1 VAL HG2 H 0.923 0.020 2 4 2 2 ASP H H 8.642 0.020 1 5 2 2 ASP HA H 4.759 0.020 1 6 2 2 ASP HB2 H 2.649 0.020 2 7 2 2 ASP HB3 H 2.519 0.020 2 8 3 3 ILE H H 8.010 0.020 1 9 3 3 ILE HA H 4.151 0.020 1 10 3 3 ILE HB H 1.699 0.020 1 11 3 3 ILE HD1 H 0.754 0.020 1 12 3 3 ILE HG12 H 1.047 0.020 2 13 3 3 ILE HG13 H 1.317 0.020 2 14 4 4 HIS H H 8.222 0.020 1 15 4 4 HIS HA H 4.602 0.020 1 16 4 4 HIS HB2 H 2.998 0.020 2 17 4 4 HIS HB3 H 2.890 0.020 2 18 5 5 VAL H H 7.693 0.020 1 19 5 5 VAL HA H 4.156 0.020 1 20 5 5 VAL HB H 1.928 0.020 1 21 5 5 VAL HG1 H 0.748 0.020 2 22 5 5 VAL HG2 H 0.748 0.020 2 23 6 6 TRP H H 8.188 0.020 1 24 6 6 TRP HA H 4.562 0.020 1 25 6 6 TRP HB2 H 3.144 0.020 2 26 6 6 TRP HB3 H 2.951 0.020 2 27 6 6 TRP HE1 H 10.755 0.020 1 28 6 6 TRP HE3 H 7.581 0.020 1 29 6 6 TRP HZ2 H 7.128 0.020 1 30 7 7 ASP H H 8.240 0.020 1 31 7 7 ASP HA H 4.554 0.020 1 32 7 7 ASP HB2 H 2.646 0.020 2 33 7 7 ASP HB3 H 2.491 0.020 2 34 8 8 GLY H H 7.759 0.020 1 35 8 8 GLY HA2 H 3.752 0.020 2 36 8 8 GLY HA3 H 3.616 0.020 2 37 9 9 VAL H H 7.745 0.020 1 38 9 9 VAL HA H 4.240 0.020 1 39 9 9 VAL HB H 1.962 0.020 1 40 9 9 VAL HG1 H 0.813 0.020 2 41 9 9 VAL HG2 H 0.813 0.020 2 42 10 10 VAL H H 7.903 0.020 1 43 10 10 VAL HA H 4.188 0.020 1 44 10 10 VAL HB H 1.929 0.020 1 45 10 10 VAL HG1 H 0.818 0.020 2 46 10 10 VAL HG2 H 0.818 0.020 2 47 11 11 ASP H H 8.236 0.020 1 48 11 11 ASP HA H 4.603 0.020 1 49 11 11 ASP HB2 H 2.64 0.020 2 50 11 11 ASP HB3 H 2.562 0.020 2 51 12 12 ILE H H 7.647 0.020 1 52 12 12 ILE HA H 4.130 0.020 1 53 12 12 ILE HB H 1.659 0.020 1 54 12 12 ILE HD1 H 0.745 0.020 1 55 12 12 ILE HG12 H 1.019 0.020 2 56 12 12 ILE HG13 H 1.307 0.020 2 57 13 13 HIS H H 8.244 0.020 1 58 13 13 HIS HA H 4.591 0.020 1 59 13 13 HIS HB2 H 3.012 0.020 2 60 13 13 HIS HB3 H 2.888 0.020 2 61 14 14 VAL H H 7.702 0.020 1 62 14 14 VAL HA H 4.140 0.020 1 63 14 14 VAL HB H 1.938 0.020 1 64 14 14 VAL HG1 H 0.750 0.020 2 65 14 14 VAL HG2 H 0.750 0.020 2 66 15 15 TRP H H 8.156 0.020 1 67 15 15 TRP HA H 4.553 0.020 1 68 15 15 TRP HB2 H 3.148 0.020 2 69 15 15 TRP HB3 H 2.958 0.020 2 70 15 15 TRP HD1 H 10.75 0.020 1 71 15 15 TRP HE1 H 10.755 0.020 1 72 15 15 TRP HE3 H 7.574 0.020 1 73 15 15 TRP HZ3 H 7.119 0.020 1 74 16 16 ASP H H 8.239 0.020 1 75 16 16 ASP HA H 4.546 0.020 1 76 16 16 ASP HB2 H 2.656 0.020 2 77 16 16 ASP HB3 H 2.508 0.020 2 78 17 17 GLY H H 7.819 0.020 1 79 17 17 GLY HA2 H 3.778 0.020 2 80 17 17 GLY HA3 H 3.673 0.020 2 81 18 18 VAL H H 7.874 0.020 1 82 18 18 VAL HA H 4.144 0.020 1 83 18 18 VAL HB H 2.054 0.020 1 84 18 18 VAL HG1 H 0.872 0.020 2 85 18 18 VAL HG2 H 0.872 0.020 2 stop_ save_